dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate

C44H58Cu2N10O12 — CID 139143022

About dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate

dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate (PubChem CID 139143022) has the molecular formula C44H58Cu2N10O12 and a molecular weight of 1046.10 g/mol. Its IUPAC name is dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate.

Molecular Properties

• Compound Name: dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate
• PubChem CID: 139143022
• Molecular Formula: C44H58Cu2N10O12
• Molecular Weight: 1046.10 g/mol
• Exact Mass: 1044.28
• IUPAC Name: dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate
• SMILES: CC#N.CC#N.CC(C)N(Cc1ccccn1)Cc1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-].CC(C)N(Cc1ccccn1)Cc1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
• InChI: InChI=1S/2C20H27N3O3.2C2H3N.2Cu.2NO3/c2*1-14(2)22(13-16-8-6-7-9-21-16)12-15-10-17(23(25)26)11-18(19(15)24)20(3,4)5;2*1-2-3;;;2*2-1(3)4/h2*6-11,14,24H,12-13H2,1-5H3;2*1H3;;;;/q;;;;2*+2;2*-1/p-2
• InChIKey: LMWSHWYHKYIHAV-UHFFFAOYSA-L
• XLogP: 8.12
• TPSA: 344.64 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.10
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate?

The IUPAC name of dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate (CID 139143022) is dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate.

What is the SMILES notation for dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate?

The canonical SMILES for dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate is CC#N.CC#N.CC(C)N(Cc1ccccn1)Cc1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-].CC(C)N(Cc1ccccn1)Cc1cc([N+](=O)[O-])cc(C(C)(C)C)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].

What is the InChIKey of dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate?

The InChIKey is LMWSHWYHKYIHAV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H27N3O3.2C2H3N.2Cu.2NO3/c2*1-14(2)22(13-16-8-6-7-9-21-16)12-15-10-17(23(25)26)11-18(19(15)24)20(3,4)5;2*1-2-3;;;2*2-1(3)4/h2*6-11,14,24H,12-13H2,1-5H3;2*1H3;;;;/q;;;;2*+2;2*-1/p-2.

What are the key properties of dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate?

dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate has a molecular weight of 1046.10 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate is sourced from PubChem (CID 139143022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).